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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Superparamagnetic CoFe2O4@Au with high specific absorption rate and intrinsic loss power for magnetic fluid hyperthermia applications

Synthesis of CoFe2O4 NPs surface modified with gold (Au) by a chemical method is presented. Induction heating properties of MNPs are investigated and correlated with magneto-structural properties. Specific absorption rate (SAR) and intrinsic loss power (ILP) calculated for these NPs within the human tolerable range of frequency and amplitude suggests their potential in magnetic particle hyperthermia therapy.

synthesis, magnetic, hyperthermia↗
DOE OSTI2018

Synthesis, properties, and formation mechanism of Mn-doped Zn 2 SiO 4 nanowires and associated heterostructures

In this study, we have put forth a facile hydrothermal approach to synthesize an array of one-dimensional (1D) Mn-doped Zn 2 SiO 4 nanostructures. Specifically, we have probed and correlated the effects of controllable reaction parameters such as the pH and Mn dopant concentrations with the resulting crystal structures and morphologies of the products obtained. Based upon our results, we find that careful tuning of the pH versus the Mn dopant level gives rise to opposite trends with respect to the overall size of the resulting one-dimensional nanostructures. Significantly, we have highlighted the role of the Mn dopant ion concentration as a potentially generalizable reaction parameter in solution-based synthesis for controlling morphology and hence, the observed optical behavior. Indeed, such a strategy can be potentially generalized to systems such as but not limited to Mn-doped ZnS, CdS, and CdSe quantum dots (QD), which, to the best of our knowledge, denote promising candidates for a variety of optoelectronic applications. Specifically, we have carefully optimized the synthesis conditions in order to generate a series of chemically well-defined Mn-doped Zn 2 SiO 4 not only possessing Mn concentrations ranging from 3% to 8% but also characterized by highly crystalline, monodisperse wire-like motifs measuring ~30 nm in diameter and ~700 nm in length. Optically, the photoluminescence signals associated with the 1D series yielded a volcano-shaped relationship between PL intensities and the Mn dopant level. In additional experiments, we have immobilized CdSe quantum dots (QDs) onto the external surfaces of our as-synthesized Mn-doped Zn 2 SiO 4 nanowires, in order to form novel composite heterostructures. The optical properties of the CdSe QD–Mn:Zn 2 SiO 4 heterostructures have been subsequently examined. Our results have demonstrated the likely co-existence of both energy transfer and charge transfer phenomena between the two constituent components of our as-prepared composites. Specifically, when both components are photoexcited, both energy transfer and charge transfer were found to plausibly occur, albeit in opposite directions. When the CdSe QDs are excited alone for example, charge transfer probably takes place from the CdSe QDs to the dopant Mn 2+ ions. We believe that our as-processed heterostructures are therefore promising as a tunable light-harvesting motif. Essentially, these materials have broadened the effective light absorption range for optical ‘accessibility’, not only through their incorporation of dopant-tunable Zn 2 SiO 4 possessing complementary absorption properties to those of the QDs but also through their integration of CdSe QDs with size-tailorable optical behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unraveling the conundrum of electronic leakage in protonic ceramic cells: Operation-specific insights and rational design strategies

Electronic conduction through proton-conducting electrolytes significantly impairs the efficiency of protonic ceramic cells (PCCs). Here, in this study, we explore the electron and ion mixed transport properties of four common protonic ceramics, BaZr 0.8 Y 0.2 O 3-δ (BZY82), BaZr 0.7 Ce 0.2 Y 0.1 O 3-δ (BZCY721), BaZr 04 Ce 0.4 Y 0.1 Yb 0.1 O 3-δ (BZCYYb4411), and BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ (BZCYYb1711). It marks the first instance of investigating these properties under operation-specific scenarios: fuel side of electrolysis cell, air side of electrolysis cell, fuel side of fuel cell, and air side of the fuel cell. BZCYYb1711 exhibits the highest ionic conductivity, but two to three times higher electronic leakage when exposed to oxygen-containing environments than the others. BZY82 exhibits approximately two times higher electronic leakage in a hydrogen-containing environment. BZCY721 demonstrates excellent ion transport numbers (~0.95) across these four operating conditions. BZCYYb4411 behaves quite similarly to BZCY721. The most challenging operating environment for all candidates is the air side of fuel cell mode. This mode leads to a high initial electronic leakage, followed by a significant increase with polarization. The probable cause for this behavior is a H 2 -free, polarization-induced reduction that leads to the formation of V$^•_O$. The electron small polaron associated with V$^•_O$ is released by the electrical field due to the Poole-Frenkel effect. ZnO and NiO sintering aids are found to be detrimental to the ionic conductivity of the electrolytes. In particular, NiO substantially lowers the ion transport number. The correlation of the operation-specific electronic leakage to full cells is discussed. It is suggested that a rational PCC design should synergistically couple BZCYYb1711 at fuel side with BZCY4411 at air side to deliver a well-balanced performance and faradaic efficiency simultaneously, and the high temperature sintering process with a NiO fuel electrode should be shortened or replaced by ultra-fast sintering techniques or using a fuel electrode scaffold-infiltration fabrication strategy.

42 ENGINEERING↗
NASA NTRS2002

Correlations among the Optical Properties of Cirrus-Cloud Particles: Microphysical Interpretation

Cirrus measurements obtained with a ground-based polarization Raman lidar at 67.9 deg N in January 1997 reveal a strong positive correlation between the particle optical properties, specifically depolarization ratio delta(sub par) and extinction- to-backscatter (lidar) ratio S, for delta(sub par) less than approximately 40%, and an anti-correlation for delta(sub par) greater than approximately 40%. Over the length of the measurements the particle properties vary systematically. Initially, delta (sub par) approximately equals 60% and S approximately equals 10sr are observed. Then, with decreasing delta(sub par), S first increases to approximately 27sr (delta(sub par) approximately equals 40%) before decreasing to values around 10sr again (delta(sub par) approximately equals 20%). The analysis of lidar humidity and radiosonde temperature data shows that the measured optical properties stem from scattering by dry solid ice particles, while scattering by supercooled droplets, or by wetted or subliming ice particles can be excluded. For the microphysical interpretation of the lidar measurements, ray-tracing computations of particle scattering properties have been used. The comparison with the theoretical data suggests that the observed cirrus data can be interpreted in terms of size, shape, and, under the assumption that the lidar measurements of consecutive cloud segments can be mapped on the temporal development of a single cloud parcel moving along its trajectory, growth of the cirrus particles: Near the cloud top in the early stage of cirrus development, light scattering by nearly isometric particles that have the optical characteristics of hexagonal columns (short, column-like particles) is dominant. Over time the ice particles grow, and as the cloud base height extends to lower altitudes characterized by warmer temperatures they become morphologically diverse. For large S and depolarization values of approximately 40%, the scattering contributions of column- and plate-like particles are roughly the same. In the lower ranges of the cirrus clouds, light scattering is predominantly by plate-like ice particles. This interpretation assumes random orientation of the cirrus particles. Simulations with a simple model suggest, however, that the positive correlation between S and delta(sub par) which is observed for depolarization ratios less than 40% mainly at low cloud altitudes, can be alternatively explained by horizontal alignment of a fraction of the cirrus particle population.

Reichardt, J.↗
NASA NTRS2001

Microphysical Interpretation of Cirrus Measurements With Lidar

Cirrus measurements obtained with a ground-based polarization Raman lidar at 67.9 N in January 1997 reveal a strong correlation between the particle optical properties, specifically depolarization ratio delta and extinct ion-to-backscatter ratio S, for ambient cloud temperatures above approximately -45 C (delta less than approximately 40%), and an anti-correlation for colder temperatures (delta greater than approximately 40%). Over the length of the measurements (4-7.5 hours) the particle properties vary systematically: Initially, delta approximately equal to 60% and S approximately equal to 10sr are observed. Then, with decreasing delta, S first increases to approximately 27 sr(delta approximately equal to 40%) before decreasing to values around 10 sr again (delta approximately equal to 20%). The particle optical properties distinctly depend on the ambient temperature. For the microphysical analysis of the lidar observations. ray-tracing computations of particle scattering properties and a size-distribution resolving cirrus model with explicit microphysics have been used. The theoretical studies show that the optical properties and their temporal evolution can be interpreted in terms of size, shape, and growth of the cirrus particles: Near the cloud top in the early stage of the cirrus development, light scattering by small hexagonal columns with aspect ratios close to one is dominant. Over time the cloud base height extends to lower altitudes with warmer temperatures, the ice particles grow and get morphologically diverse (the scattering contributions of hexagonal columns and plates are roughly the same for large S and depolarization values of approximately 40%). In the lower ranges of the cirrus clouds, light scattering is predominantly by plate-like or complex ice particles. Mid-latitude cirrus data measured with the same instrument at 53.4 N between 1994 and 1996 follow closely the correlation between delta and S found in the warmer regions of the Arctic cirrus clouds (delta less than approximately 40%). Cirrus clouds with higher depolarization ratios are rarely observed, even for very cold ambient temperatures. Atmospheric parameters other than temperature, e.g., the availability of water vapor, are also important for the growth and the morphology of cirrus particles.

Reichardt, Jens↗
NASA NTRS2016

A Low-Power Correlator ASIC for Arrays with Many Antennas

We report the design of a new application-specific integrated circuit (ASIC) for use in radio telescope correlators. It supports the construction of correlators for an arbitrarily large number of signals. The ASIC uses an intrinsically low-power architecture along with design techniques and a process that together result in unprecedentedly low power consumption. The design is flexible in that it can support telescopes with almost any number of antennas N. It is intended for use in an "FX" correlator, where a uniform filter bank breaks each signal into separate frequency channels prior to correlation.

radio telescopes↗
DOE OSTI2017

Biomass, spacing and planting design influence cut-and-chip harvesting in hybrid poplar

Hybrid poplar is a woody crop grown for the production of bioenergy, biofuels and bioproducts. Harvesting is often the largest single cost in the production system and the development and optimization of equipment is evolving. Here, the objective of this study was to evaluate the performance of a single-pass, cut-and-chip harvesting operation in commercial plantings that included four cultivars, two spacing treatments, and two coppice planting designs (dedicated, and interplanted with sawtimber). Approximately 15 h of harvesting using a New Holland 9080 forage harvester equipped with a purpose-built coppice header was monitored over four days. Stand biomass ranged between 34 and 78 Mg ha –1 of fresh biomass and effective material capacity (C m ) of the harvester ranged from 10 to 78 Mg h –1 of fresh biomass excluding headland activities. Tree spacing had a significant effect on C m but cultivar and planting design did not. The treatments did not have discernible effects on machine fuel consumption (mean 83 L h –1 ; σ 16.4) or crop-specific fuel consumption for fresh biomass (mean 1.34 L Mg –1 ; σ 0.31). Crop-specific fuel consumption was positively correlated with engine load, and negatively correlated with standing biomass; this result was statistically significant but negligible (<1%) in terms of liters of fuel used for each additional Mg ha –1 of stand biomass for engine loads ranging between 30% and 110%.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Connecting ambient toxicity testing with community-level responses of benthic macroinvertebrates in an impacted stream in East Tennessee, USA

Single-species laboratory toxicity tests are a standard tool for evaluating potential impairment of freshwater systems; however, it remains uncertain how well they reflect community-level impacts in natural environments. This study presents a multi-decadal dataset (2005-2025) pairing ambient toxicity testing with macroinvertebrate surveys along Bear Creek on the Oak Ridge Reservation (Tennessee, USA) downstream of an industrial complex to assess the ability of laboratory tests using stream water to track community-level effects. Biannual three-brood Ceriodaphnia dubia tests from 2005 to 2025 often showed reduced reproduction at select sites. Integrating water quality data showed strong positive correlations between sublethal toxicity and specific conductance. Macroinvertebrate diversity metrics, family-level occurrence, and densities were also associated with conductance and contemporaneous C. dubia responses. Laboratory-measured sublethal toxicity was a stronger indicator of macroinvertebrate change than conductance alone, although responses varied among sites and seasons. At the site with the highest diversity, densities and richness of Ephemeroptera, Plecoptera, Trichoptera (EPT) and non-EPT taxa were significantly related to C. dubia reproduction, with greater toxicity corresponding to lower diversity. At the family level, some pollution-tolerant taxa were more prevalent and at higher densities during periods of sublethal toxicity, while some sensitive families were absent or reduced. These patterns may reflect site-specific mixtures of acute and chronic stressors, with laboratory toxicity tests more effectively capturing short-term impacts. Overall, these multi-decadal observations suggest that laboratory toxicity tests can help track water-quality changes linked to shifts in aquatic community diversity, despite variable responses reflecting the complexity of dynamic stressors in this impacted freshwater system.

Stevenson, Louise [ORNL] (ORCID:0000000349679897)↗
DOE OSTI2018

A kernel machine method for detecting higher order interactions in multimodal datasets: Application to schizophrenia

Technological advances are enabling us to collect multimodal datasets at an increasing depth and resolution while with decreasing labors. Understanding complex interactions among multimodal datasets, however, is challenging. Here in this study, we tested the interaction effect of multimodal datasets using a novel method called the kernel machine for detecting higher order interactions among biologically relevant multimodal data. Using a semiparametric method on a reproducing kernel Hilbert space, we formulated the proposed method as a standard mixed-effects linear model and derived a score-based variance component statistic to test higher order interactions between multimodal datasets. The method was evaluated using extensive numerical simulation and real data from the Mind Clinical Imaging Consortium with both schizophrenia patients and healthy controls. Our method identified 13-triplets that included 6 gene-derived SNPs, 10 ROIs, and 6 gene-specific DNA methylations that are correlated with the changes in hippocampal volume, suggesting that these triplets may be important for explaining schizophrenia-related neurodegeneration. The performance of the proposed method is compared with the following methods: test based on only first and first few principal components followed by multiple regression, and full principal component analysis regression, and the sequence kernel association test. With strong evidence (p-value ≤0.000001), the triplet (MAGI2, CRBLCrus1.L, FBXO28) is a significant biomarker for schizophrenia patients. This novel method can be applicable to the study of other disease processes, where multimodal data analysis is a common task.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Quantifying heterogeneous deformation in grain boundary regions on shock loaded tantalum using spherical and sharp tip nanoindentation

Grain boundaries play an important role in the overall mechanical performance of metals and alloys; however, isolating the effects of individual grain boundaries remains rather challenging experimentally. In this work, wire-feed, electron beam additively manufactured tantalum is studied under shock loading conditions generating incipient spall damage. Three grain boundaries aligned parallel to the shock direction were isolated inside a single sample. Postmortem metallography showed voids preferentially appeared on two of the three grain boundaries which had high misorientation angles > 30° compared to the third grain boundary with a relatively lower misorientation angle < 10°. Nanoindentation in grain boundary regions for both pyramidal and spherical tips showed characteristically different strain hardening trends for each grain boundary. Significant local strain hardening is present on both sides of one high angle grain boundary, while strain softening is captured at the other high angle grain boundary. A negligible trend of either hardening or softening is shown in the vicinity of the single low angle grain boundary. As a result, this leads to the conclusion that the trend of strain hardening/softening in grain boundary regions is not monotonically correlated to the susceptibility of specific grain boundaries to an increased propensity for void damage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-Principles Simulations Correlating X-ray Absorption Spectroscopy Features to Point Defects in h -BN

Hexagonal boron nitride (h-BN) is a promising material for a range of emerging applications in electronics, quantum information technology, and energy storage. Soft X-ray absorption spectroscopy (XAS) is powerful to reveal atomic details of BN, especially in the presence of defects. However, correlating XAS spectral features with specific defect types remains elusive. In this Letter, we report B K-edge XAS measurements of sputter-deposited turbostratic h-BN films and use a combination of first-principles spectroscopic simulations and analysis of detailed electronic structure and local charge transfer characteristics to elucidate their unique spectroscopic features. Our results show that the two main defect-related peaks, between the main π* resonances of h-BN and B2O3, as typically observed in BN films deposited by energetic condensation or bombarded with energetic ions, are associated with electronic states of H-passivated B atoms bonded to one and two oxygen impurity atoms, respectively. These conclusions hold significant implications for applications relying on defect-mediated properties of h-BN.

chemical structure↗
DOE OSTI2021

Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis

Here, we present a density functional theory analysis of trends for the electrooxidation of formic acid (FAO) on a single Pt or Pd monolayer supported on the close-packed (111) facet of transition metals (Pt*/M or Pd*/M): Au, Ag, Cu, Pt, Pd, Ir, and Rh, the close-packed (0001) facet of Os, Ru, and Re, and the open (100) facet of Au, Ag, Pt, Pd, Ir, and Rh. We show that the deposition of Pt or Pd pseudomorphic monolayers on these single crystals modifies the electronic structure of the Pt or Pd monolayer. Specifically, we found a direct correlation between the d-band center of the Pt and Pd monolayer and the free energy of adsorbed CO*, the latter being a reactivity descriptor for FAO. Together with the free energy of adsorbed OH* as a second reactivity descriptor, we depict the thermochemistry of the reaction network as phase diagrams showing calculated free energies across regions of rate-determining steps. We found that FAO is structure-sensitive on most surfaces studied. Pt*/Au(111) is predicted to be the most active among all Pt*/M(111/0001) surfaces studied, despite binding CO*, the strongest among the close-packed facets. This is the case because of its superiority in activating water to OH*, thus removing CO* at lower potentials than other surfaces. On similar grounds, Pt*/Pd(100), Pd*/Re(0001), Pd*/Au(111), Pd*/Ag(111), and Pd*/Pt(111) are predicted to show higher FAO activity than the corresponding monometallic Pt and Pd surfaces.

(100) facets↗
DOE OSTI2023

Operando Mechanistic Studies of CO 2 Hydrogenation by Ruthenium Complexes Using High-Pressure NMR Spectroscopy

As a result of increased energy demands, the ability to both reduce carbon dioxide with dihydrogen to formate and conduct the reverse reaction with the same catalyst is of interest as a method for potential fuel generation and use. Ruthenium bis(diphosphine) complexes with and without pendant amines were reacted with mixtures of CO 2 /H 2 gases in the presence of added base to catalytically yield formate; when the base was triethylamine, the reaction was found to be reversible. The reactions were monitored using high-pressure operando 1 H and 31 P{ 1 H} NMR spectroscopy at 18 °C in THF under 40 atm of a 1:1 mixture of H 2 and CO 2 . The rate of production of formate was correlated with the observation of specific organometallic species by NMR spectroscopy under catalytic conditions, including a hydrido–dihydrogen complex. From this operando study, a mechanism is proposed with two competing catalytic cycles for which the predominant cycle is dependent on which base and catalyst are used. Finally, the role of the base is shown to be vital for both catalytic rate and reversibility of the chemical transformation, indicating base selection should be carefully considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In this manuscript, we develop multiple machine learning (ML) models to accelerate a scheme for parameterizing site-based models of exciton dynamics from all-atom configurations of condensed phase sexithiophene systems. This scheme encodes the details of a system’s specific molecular morphology in the correlated distributions of model parameters through the analysis of many single-molecule excited-state electronic-structure calculations. These calculations yield excitation energies for each molecule in the system and the network of pair-wise intermolecular electronic couplings. In this work, we demonstrate that the excitation energies can be accurately predicted using a kernel ridge regression (KRR) model with Coulomb matrix featurization. We present two ML models for predicting intermolecular couplings. The first one utilizes a deep neural network and bi-molecular featurization to predict the coupling directly, which we find to perform poorly. The second one utilizes a KRR model to predict unimolecular transition densities, which can subsequently be analyzed to compute the coupling. We find that the latter approach performs excellently, indicating that an effective, generalizable strategy for predicting simple bimolecular properties is through the indirect application of ML to predict higher-order unimolecular properties. Such an approach necessitates a much smaller feature space and can incorporate the insight of well-established molecular physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A comprehensive genomic scan reveals gene dosage balance impacts on quantitative traits in Populus trees

Gene dosage variation and the associated changes in gene expression influence a wide variety of traits, ranging from cancer in humans to yield in plants. It is also expected to affect important traits of ecological and agronomic importance in forest trees, but this variation has not been systematically characterized or exploited. Here we performed a comprehensive scan of the Populus genome for dosage-sensitive loci affecting quantitative trait variation for spring and fall phenology and biomass production. The study population was a large collection of clonally propagated F1 hybrid lines of Populus that saturate the genome 10-fold with deletions and insertions (indels) of known sizes and positions. As a group, the phenotypic means of the indel lines consistently differed from control nonindel lines, with an overall negative effect of both insertions and deletions on all biomass-related traits but more diverse effects and an overall wider phenotypic distribution of the indel lines for the phenology-related traits. We also investigated the correlation between gene dosage at specific chromosomal locations and phenotype, to identify dosage quantitative trait loci (dQTL). Such dQTL were detected for most phenotypes examined, but stronger effect dQTL were identified for the phenology-related traits than for the biomass traits. Furthermore our genome-wide screen for dosage sensitivity in a higher eukaryote demonstrates the importance of global genomic balance and the impact of dosage on life history traits.

09 BIOMASS FUELS↗
DOE OSTI2023

Tunable momentum pair creation of spin excitations in dipolar bilayers

Here we study the temporal growth and spatial propagation of quantum correlations in a two-dimensional bilayer realizing a spin-1/2 quantum XXZ model with couplings mediated by long-range and anisotropic dipolar interactions. Starting with an initial state consisting of spins with opposite magnetization in each of the layers, we predict a dynamic instability that results, at short times, in the creation of correlated pairs of excitations at specific momenta at exponentially fast rates and entanglement between spatially separated modes. The momentum structure of the created pairs can be controlled via the dipolar orientation, the layer separation, or the dipolar couplings. The predicted behavior remains observable at very low filling fractions, making it accessible in state-of-the-art experiments with Rydberg atoms, magnetic atoms, and polar molecule arrays.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Shear banding leads to accelerated aging dynamics in a metallic glass

Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretched exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.

36 MATERIALS SCIENCE↗